g b indices out of range in NMR shielding calculation


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  • Guest -
9:41:36 PM PST - Wed, Jan 12th 2011
My input:
echo
start H2
title H2

geometry
 H  0.0    0.0    0.0
 H  0.0    0.0    0.7
end

basis
 * library 6-311G
end

property
  shielding 1 1
end

task scf optimize
task scf property


If I apply the same method to other molecules, e.g. N2, no such error will occur.